GENERAL INFO

Title: 000001716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 9 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1842.44425805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1969 -4.6318 -1.9987 5.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3859 -168.2146 -180.8137 26.6699 -25.5081 -3.5962

JOB |

Energies

Energy Value Units
SCF Done: -1842.44426165 Eh
Zero-point correction 0.362956 Eh
Thermal correction to Energy 0.391881 Eh
Thermal correction to Enthalpy 0.392825 Eh
Thermal correction to Gibbs Free Energy 0.298220 Eh
Sum of electronic and zero-point Energies -1842.081306 Eh
Sum of electronic and thermal Energies -1842.052381 Eh
Sum of electronic and thermal Enthalpies -1842.051437 Eh
Sum of electronic and thermal Free Energies -1842.146042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8630 4.3250 2.9587 5.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8572 -172.5077 -181.9869 -31.4938 18.9708 0.3152

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